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{
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{
"id": "mp-776097",
"created_at": "2022-09-04T14:40:44.084727Z",
"structure_string": "Hf12 O24\n1.0\n4.870305 0.000000 0.000000\n0.000000 5.825942 0.000000\n0.000000 0.000000 16.036509\nHf O\n12 24\ndirect\n0.002773 0.346508 0.084101 Hf\n0.000000 0.022097 0.250000 Hf\n0.997227 0.346508 0.415899 Hf\n0.000000 0.977903 0.750000 Hf\n0.002773 0.653492 0.584101 Hf\n0.997227 0.653492 0.915899 Hf\n0.497227 0.153492 0.584101 Hf\n0.500000 0.522097 0.250000 Hf\n0.502773 0.153492 0.915899 Hf\n0.500000 0.477903 0.750000 Hf\n0.502773 0.846508 0.415899 Hf\n0.497227 0.846508 0.084101 Hf\n0.199867 0.631433 0.030756 O\n0.199867 0.368567 0.530756 O\n0.280561 0.190848 0.696221 O\n0.280561 0.809152 0.196221 O\n0.207423 0.067259 0.363291 O\n0.207423 0.932741 0.863291 O\n0.292577 0.567259 0.363291 O\n0.292577 0.432741 0.863291 O\n0.219439 0.309152 0.196221 O\n0.219439 0.690848 0.696221 O\n0.300133 0.131433 0.030756 O\n0.300133 0.868567 0.530756 O\n0.699867 0.868567 0.969244 O\n0.699867 0.131433 0.469244 O\n0.780561 0.309152 0.303779 O\n0.780561 0.690848 0.803779 O\n0.707423 0.432741 0.636709 O\n0.707423 0.567259 0.136709 O\n0.792577 0.932741 0.636709 O\n0.792577 0.067259 0.136709 O\n0.719439 0.190848 0.803779 O\n0.719439 0.809152 0.303779 O\n0.800133 0.368567 0.969244 O\n0.800133 0.631433 0.469244 O\n",
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],
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"volume": 455.02174178149943,
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"formula_full": "Hf12 O24",
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"updated_at": "2021-11-28T01:35:08.369000Z",
"spacegroup": 60
},
{
"id": "mp-1233559",
"created_at": "2022-09-04T14:40:44.089961Z",
"structure_string": "Mg1 Cr1 F6\n1.0\n4.655221 0.099241 3.190170\n1.722815 4.354042 3.184668\n0.147785 0.097100 5.704857\nMg Cr F\n1 1 6\ndirect\n0.186745 0.186408 0.201099 Mg\n0.004358 0.998774 0.998044 Cr\n0.361655 0.080103 0.804153 F\n0.083136 0.811442 0.356773 F\n0.199811 0.611265 0.966116 F\n0.955682 0.208332 0.615292 F\n0.612788 0.961476 0.205749 F\n0.810111 0.356486 0.078964 F\n",
"nsites": 8,
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"elements": [
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"Cr",
"F"
],
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"density": 2.8277561927768904,
"density_atomic": 0.07159182250618783,
"volume": 111.74460601709845,
"volume_molar": 8.411771832571374,
"formula_full": "Mg1 Cr1 F6",
"formula_reduced": "MgCrF6",
"formula_anonymous": "ABC6",
"energy": -46.92195186,
"energy_per_atom": -5.8652439825,
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"energy_uncorrected": -42.15095186,
"band_gap": 1.6591,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:07.723000Z",
"spacegroup": 1
},
{
"id": "mp-1177563",
"created_at": "2022-09-04T14:40:52.186159Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.656457 0.000000 0.000000\n-4.169100 -7.606313 0.000000\n-4.049927 2.043289 -14.429230\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.755107 0.702276 0.315552 Li\n0.709609 0.815388 0.552178 Li\n0.717057 0.311495 0.051649 Li\n0.250995 0.826966 0.185220 Li\n0.679843 0.787803 0.830750 Li\n0.678835 0.290623 0.327722 Li\n0.222601 0.741515 0.633997 Li\n0.216312 0.228023 0.133125 Li\n0.744470 0.181147 0.816601 Li\n0.250188 0.320222 0.689745 Li\n0.181021 0.641935 0.978624 Li\n0.176057 0.134001 0.479691 Li\n0.859177 0.714836 0.073577 Mn\n0.355516 0.968882 0.819594 Mn\n0.856099 0.218459 0.572420 Mn\n0.136774 0.775241 0.423901 Mn\n0.643740 0.531181 0.681535 V\n0.353974 0.466776 0.319727 V\n0.639248 0.023674 0.179711 V\n0.140207 0.286440 0.923305 V\n0.950280 0.991948 0.733534 P\n0.948717 0.484518 0.233415 P\n0.255695 0.979415 0.021559 P\n0.531787 0.897287 0.375001 P\n0.454255 0.594962 0.123279 P\n0.754284 0.522542 0.476467 P\n0.255444 0.479556 0.524657 P\n0.538870 0.396795 0.875708 P\n0.456822 0.101035 0.627237 P\n0.758554 0.020682 0.979277 P\n0.044976 0.518945 0.764309 P\n0.041210 0.011187 0.265250 P\n0.839625 0.972405 0.241481 O\n0.917620 0.540058 0.133562 O\n0.923901 0.591653 0.303677 O\n0.670858 0.983141 0.470922 O\n0.920430 0.703763 0.468925 O\n0.648990 0.643956 0.123650 O\n0.441956 0.762828 0.145857 O\n0.542058 0.729640 0.349076 O\n0.791783 0.798759 0.726605 O\n0.791902 0.289521 0.223481 O\n0.102972 0.795459 0.036606 O\n0.330945 0.844814 0.369574 O\n0.061101 0.900262 0.194399 O\n0.296207 0.994147 0.539209 O\n0.812845 0.873461 0.996132 O\n0.697514 0.571131 0.555469 O\n0.299504 0.494359 0.031365 O\n0.427121 0.978087 0.705675 O\n0.612269 0.950644 0.882292 O\n0.805540 0.373684 0.491349 O\n0.691744 0.061971 0.055949 O\n0.081564 0.963723 0.365861 O\n0.411321 0.469154 0.198539 O\n0.601059 0.452991 0.380814 O\n0.845360 0.483710 0.739719 O\n0.142853 0.509305 0.261057 O\n0.418541 0.558728 0.615799 O\n0.418115 0.058289 0.113170 O\n0.906615 0.042997 0.633171 O\n0.589910 0.529843 0.804285 O\n0.305066 0.927904 0.939514 O\n0.193760 0.620924 0.509895 O\n0.575063 0.026641 0.301224 O\n0.307707 0.433134 0.443069 O\n0.193941 0.119435 0.005441 O\n0.937500 0.104924 0.807288 O\n0.677336 0.480668 0.972086 O\n0.923494 0.203131 0.975155 O\n0.650104 0.150069 0.624278 O\n0.187272 0.714336 0.761514 O\n0.180921 0.206473 0.263317 O\n0.447191 0.269370 0.650992 O\n0.547486 0.226396 0.851322 O\n0.100497 0.295106 0.537792 O\n0.338504 0.344871 0.867669 O\n0.063370 0.406229 0.693949 O\n0.086839 0.473620 0.864950 O\n0.141828 0.015534 0.753559 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.877693114934326,
"density_atomic": 0.08420394951537419,
"volume": 950.0742003246936,
"volume_molar": 7.151850708499678,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -607.83771223,
"energy_per_atom": -7.597971402874999,
"energy_above_hull": null,
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"energy_uncorrected": -561.38971223,
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"updated_at": "2021-11-28T01:34:58.406000Z",
"spacegroup": 1
},
{
"id": "mp-998971",
"created_at": "2022-09-04T14:40:54.052377Z",
"structure_string": "Ti1 Fe1 Co1 Si1\n1.0\n0.000000 2.862195 2.862195\n2.862195 0.000000 2.862195\n2.862195 2.862195 0.000000\nTi Fe Co Si\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"Fe",
"Co",
"Si"
],
"chemical_system": "Co-Fe-Si-Ti",
"density": 6.753704224267911,
"density_atomic": 0.08529672165039458,
"volume": 46.89512003046012,
"volume_molar": 7.060225344513158,
"formula_full": "Ti1 Fe1 Co1 Si1",
"formula_reduced": "TiFeCoSi",
"formula_anonymous": "ABCD",
"energy": -31.45076121,
"energy_per_atom": -7.8626903025,
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"updated_at": "2021-11-28T01:35:25.064000Z",
"spacegroup": 216
},
{
"id": "mp-1195080",
"created_at": "2022-09-04T14:40:52.170395Z",
"structure_string": "Rb4 V8 P4 O44\n1.0\n7.100541 0.000000 0.000000\n0.000000 10.804198 0.000000\n0.000000 0.000000 12.586901\nRb V P O\n4 8 4 44\ndirect\n0.732407 0.763181 0.207161 Rb\n0.767593 0.236819 0.707161 Rb\n0.232407 0.736819 0.792839 Rb\n0.267593 0.263181 0.292839 Rb\n0.781300 0.496755 0.410109 V\n0.718700 0.503245 0.910109 V\n0.281300 0.003245 0.589891 V\n0.218700 0.996755 0.089891 V\n0.980513 0.774579 0.504099 V\n0.519487 0.225421 0.004099 V\n0.480513 0.725421 0.495901 V\n0.019487 0.274579 0.995901 V\n0.760193 0.580914 0.646413 P\n0.739807 0.419086 0.146413 P\n0.260193 0.919086 0.353587 P\n0.239807 0.080914 0.853587 P\n0.074020 0.843394 0.368026 O\n0.425980 0.156606 0.868026 O\n0.574020 0.656606 0.631974 O\n0.925980 0.343394 0.131974 O\n0.553798 0.596911 0.423955 O\n0.946202 0.403089 0.923955 O\n0.053798 0.903089 0.576045 O\n0.446202 0.096911 0.076045 O\n0.864749 0.325190 0.406508 O\n0.635251 0.674810 0.906508 O\n0.364749 0.174810 0.593492 O\n0.135251 0.825190 0.093492 O\n0.749237 0.801012 0.481953 O\n0.750763 0.198988 0.981953 O\n0.249237 0.698988 0.518047 O\n0.250763 0.301012 0.018047 O\n0.931509 0.670067 0.630335 O\n0.568491 0.329933 0.130335 O\n0.431509 0.829933 0.369665 O\n0.068491 0.170067 0.869665 O\n0.728671 0.480179 0.255876 O\n0.771329 0.519821 0.755876 O\n0.228671 0.019821 0.744124 O\n0.271329 0.980179 0.244124 O\n0.748536 0.072316 0.285018 O\n0.751464 0.927684 0.785018 O\n0.248536 0.427684 0.714982 O\n0.251464 0.572316 0.214982 O\n0.677427 0.309758 0.417388 O\n0.822573 0.690242 0.917388 O\n0.177427 0.190242 0.582612 O\n0.322573 0.809758 0.082612 O\n0.756934 0.062277 0.382461 O\n0.743066 0.937723 0.882461 O\n0.256934 0.437723 0.617539 O\n0.243066 0.562277 0.117539 O\n0.770057 0.472958 0.565838 O\n0.729943 0.527042 0.065838 O\n0.270057 0.027042 0.434162 O\n0.229943 0.972958 0.934162 O\n0.948968 0.608565 0.412912 O\n0.551032 0.391435 0.912912 O\n0.448968 0.891435 0.587088 O\n0.051032 0.108565 0.087088 O\n",
"nsites": 60,
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"V",
"P",
"O"
],
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"density_atomic": 0.06213673938741805,
"volume": 965.612302665326,
"volume_molar": 9.691755343730527,
"formula_full": "Rb4 V8 P4 O44",
"formula_reduced": "RbV2PO11",
"formula_anonymous": "ABC2D11",
"energy": -414.50926536,
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"spacegroup": 19
},
{
"id": "mp-561405",
"created_at": "2022-09-04T14:40:52.182229Z",
"structure_string": "Sn4 H32 C16 O16\n1.0\n6.121109 0.000000 0.000000\n0.000000 9.399492 0.000000\n0.000000 0.000000 12.986917\nSn H C O\n4 32 16 16\ndirect\n0.105915 0.250000 0.301061 Sn\n0.605915 0.750000 0.198939 Sn\n0.894085 0.750000 0.698939 Sn\n0.394085 0.250000 0.801061 Sn\n0.558554 0.653940 0.811710 H\n0.504380 0.581482 0.421335 H\n0.100772 0.845705 0.530357 H\n0.100772 0.654295 0.530357 H\n0.058554 0.153940 0.688290 H\n0.995620 0.918518 0.921335 H\n0.495620 0.081482 0.578665 H\n0.504380 0.918518 0.421335 H\n0.441446 0.346060 0.188290 H\n0.789898 0.250000 0.889287 H\n0.600772 0.345705 0.969643 H\n0.558554 0.846060 0.811710 H\n0.941446 0.846060 0.311710 H\n0.441446 0.153940 0.188290 H\n0.495620 0.418518 0.578665 H\n0.058554 0.346060 0.688290 H\n0.995620 0.581482 0.921335 H\n0.004380 0.418518 0.078665 H\n0.710102 0.250000 0.389287 H\n0.738469 0.750000 0.895449 H\n0.399228 0.654295 0.030357 H\n0.289898 0.750000 0.610713 H\n0.899228 0.345705 0.469643 H\n0.238469 0.250000 0.604551 H\n0.210102 0.750000 0.110713 H\n0.261531 0.250000 0.104551 H\n0.899228 0.154295 0.469643 H\n0.399228 0.845705 0.030357 H\n0.004380 0.081482 0.078665 H\n0.761531 0.750000 0.395449 H\n0.941446 0.653940 0.311710 H\n0.600772 0.154295 0.969643 H\n0.873801 0.250000 0.423127 C\n0.342329 0.250000 0.179771 C\n0.597022 0.474108 0.636897 C\n0.373801 0.750000 0.076873 C\n0.097022 0.974108 0.863103 C\n0.597022 0.025892 0.636897 C\n0.902978 0.474108 0.136897 C\n0.902978 0.025892 0.136897 C\n0.097022 0.525892 0.863103 C\n0.626199 0.250000 0.923127 C\n0.402978 0.525892 0.363103 C\n0.126199 0.750000 0.576873 C\n0.402978 0.974108 0.363103 C\n0.842329 0.750000 0.320229 C\n0.157671 0.250000 0.679771 C\n0.657671 0.750000 0.820229 C\n0.393859 0.924544 0.272195 O\n0.197293 0.415849 0.894741 O\n0.106141 0.924544 0.772195 O\n0.197293 0.084151 0.894741 O\n0.393859 0.575456 0.272195 O\n0.893859 0.075456 0.227805 O\n0.697293 0.915849 0.605259 O\n0.802707 0.584151 0.105259 O\n0.802707 0.915849 0.105259 O\n0.697293 0.584151 0.605259 O\n0.302707 0.415849 0.394741 O\n0.606141 0.075456 0.727805 O\n0.302707 0.084151 0.394741 O\n0.893859 0.424544 0.227805 O\n0.606141 0.424544 0.727805 O\n0.106141 0.575456 0.772195 O\n",
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"C",
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],
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"density": 2.1228932956525997,
"density_atomic": 0.09100564918413061,
"volume": 747.2063614690165,
"volume_molar": 6.617326302255673,
"formula_full": "Sn4 H32 C16 O16",
"formula_reduced": "SnH8(CO)4",
"formula_anonymous": "AB4C4D8",
"energy": -400.53263305,
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"spacegroup": 62
},
{
"id": "mp-1213011",
"created_at": "2022-09-04T14:40:52.189834Z",
"structure_string": "Er4 Sb4 Ir4\n1.0\n4.479039 0.000000 0.000000\n0.000000 7.129732 0.000000\n0.000000 0.000000 7.986133\nEr Sb Ir\n4 4 4\ndirect\n0.250000 0.512864 0.188650 Er\n0.750000 0.487136 0.811350 Er\n0.750000 0.987136 0.688650 Er\n0.250000 0.012864 0.311350 Er\n0.250000 0.674230 0.586856 Sb\n0.750000 0.325770 0.413144 Sb\n0.750000 0.825770 0.086856 Sb\n0.250000 0.174230 0.913144 Sb\n0.250000 0.786133 0.907675 Ir\n0.750000 0.213867 0.092325 Ir\n0.750000 0.713867 0.407675 Ir\n0.250000 0.286133 0.592325 Ir\n",
"nsites": 12,
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],
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"volume": 255.03194790100076,
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"formula_full": "Er4 Sb4 Ir4",
"formula_reduced": "ErSbIr",
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{
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